4-(2,6-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 10847
• Molecular Formular: C13H13N3S
• Molecular Mass: 243.32742
• Monoisotopic Mass: 243.08301843
• SMILES: c1(c2nc(sc2)N)c([nH]c2c1ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(c2c1csc(n1)N)C
• InChI: InChI=1S/C13H13N3S/c1-7-3-4-9-10(5-7)15-8(2)12(9)11-6-17-13(14)16-11/h3-6,15H,1-2H3,(H2,14,16)
• InChIKey: FYKAKLAGWDHYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,6-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,6-dimethyl-1H-indol-3-yl)thiazol-2-amine; 4-(2,6-Dimethyl-1H-indol-3-yl)thiazol-2-ylamine

Database IDs

• MDL Number: MFCD01021199
• PubChem SID: 160974154
• PubChem CID: 804963

CALCULATED PROPERTIES

• Acid pKa: 14.98972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.319247
• LogD (pH = 7.4): 3.3320177
• Log P: 3.3321831
• Molar Refractivity: 71.4817 cm^3
• Polarizability: 28.965086 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false